tert-butyl (2R)-5-butyl-2-methyl-2,3,6,7-tetrahydroazepine-1-carboxylate

C16H29NO2 — CID 58667999

IUPACtert-butyl (2R)-5-butyl-2-methyl-2,3,6,7-tetrahydroazepine-1-carboxylate
SMILESCCCCC1=CC[C@@H](C)N(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H29NO2/c1-6-7-8-14-10-9-13(2)17(12-11-14)15(18)19-16(3,4)5/h10,13H,6-9,11-12H2,1-5H3/t13-/m1/s1
InChIKeyYJRIFSFMRANJBH-CYBMUJFWSA-N
MW267.41 g/mol
LogP4.52
Rot. Bonds3

About tert-butyl (2R)-5-butyl-2-methyl-2,3,6,7-tetrahydroazepine-1-carboxylate

tert-butyl (2R)-5-butyl-2-methyl-2,3,6,7-tetrahydroazepine-1-carboxylate (PubChem CID 58667999) has the molecular formula C16H29NO2 and a molecular weight of 267.41 g/mol. Its IUPAC name is tert-butyl (2R)-5-butyl-2-methyl-2,3,6,7-tetrahydroazepine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-5-butyl-2-methyl-2,3,6,7-tetrahydroazepine-1-carboxylate
PubChem CID58667999
Molecular FormulaC16H29NO2
Molecular Weight267.41 g/mol
Exact Mass267.22
IUPAC Nametert-butyl (2R)-5-butyl-2-methyl-2,3,6,7-tetrahydroazepine-1-carboxylate
SMILESCCCCC1=CC[C@@H](C)N(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H29NO2/c1-6-7-8-14-10-9-13(2)17(12-11-14)15(18)19-16(3,4)5/h10,13H,6-9,11-12H2,1-5H3/t13-/m1/s1
InChIKeyYJRIFSFMRANJBH-CYBMUJFWSA-N
XLogP4.52
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.41
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-5-butyl-2-methyl-2,3,6,7-tetrahydroazepine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-5-butyl-2-methyl-2,3,6,7-tetrahydroazepine-1-carboxylate (CID 58667999) is tert-butyl (2R)-5-butyl-2-methyl-2,3,6,7-tetrahydroazepine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-5-butyl-2-methyl-2,3,6,7-tetrahydroazepine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-5-butyl-2-methyl-2,3,6,7-tetrahydroazepine-1-carboxylate is CCCCC1=CC[C@@H](C)N(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl (2R)-5-butyl-2-methyl-2,3,6,7-tetrahydroazepine-1-carboxylate?
The InChIKey is YJRIFSFMRANJBH-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H29NO2/c1-6-7-8-14-10-9-13(2)17(12-11-14)15(18)19-16(3,4)5/h10,13H,6-9,11-12H2,1-5H3/t13-/m1/s1.
What are the key properties of tert-butyl (2R)-5-butyl-2-methyl-2,3,6,7-tetrahydroazepine-1-carboxylate?
tert-butyl (2R)-5-butyl-2-methyl-2,3,6,7-tetrahydroazepine-1-carboxylate has a molecular weight of 267.41 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-5-butyl-2-methyl-2,3,6,7-tetrahydroazepine-1-carboxylate is sourced from PubChem (CID 58667999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).